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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jan-2019 | /L4 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1408.73894801; Eh | ||||
17-Jan-2019 | /L1 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1179.68076258; Eh | ||||
17-Jan-2019 | /L3 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1294.21142329; Eh | ||||
17-Jan-2019 | /L2 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1258.32095524; Eh | ||||
30-Sep-2020 | NCS | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) GENECP | -491.204410334; Eh | ||||
30-Sep-2020 | Fe2O(Cl)2(Lcyc)2-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) GENECP | -3419.43427780; Eh | ||||
30-Sep-2020 | Dimer-SCN-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) GENECP | -3406.12992422; Eh | ||||
30-Sep-2020 | Fe(NCS)(SBPy3)-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) GENECP | -1663.22004164; Eh | ||||
27-Feb-2019 | OH-1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -75.9476898532; Eh | ||||
27-Feb-2019 | H2O2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -151.561812656; Eh |
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